ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate

C28H26N8O3 — CID 130230441

IUPACethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate
SMILESCCOC(=O)c1cc2n(Cc3nc(N(C)Cc4cnn(C)c4)c4ccccc4n3)c(=O)c3ccccc3n2n1
InChIInChI=1S/C28H26N8O3/c1-4-39-28(38)22-13-25-35(27(37)20-10-6-8-12-23(20)36(25)32-22)17-24-30-21-11-7-5-9-19(21)26(31-24)33(2)15-18-14-29-34(3)16-18/h5-14,16H,4,15,17H2,1-3H3
InChIKeyOZIDPYVOEAEMQX-UHFFFAOYSA-N
MW522.57 g/mol
LogP3.19
Rot. Bonds7

About ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate

ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate (PubChem CID 130230441) has the molecular formula C28H26N8O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate
PubChem CID130230441
Molecular FormulaC28H26N8O3
Molecular Weight522.57 g/mol
Exact Mass522.21
IUPAC Nameethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate
SMILESCCOC(=O)c1cc2n(Cc3nc(N(C)Cc4cnn(C)c4)c4ccccc4n3)c(=O)c3ccccc3n2n1
InChIInChI=1S/C28H26N8O3/c1-4-39-28(38)22-13-25-35(27(37)20-10-6-8-12-23(20)36(25)32-22)17-24-30-21-11-7-5-9-19(21)26(31-24)33(2)15-18-14-29-34(3)16-18/h5-14,16H,4,15,17H2,1-3H3
InChIKeyOZIDPYVOEAEMQX-UHFFFAOYSA-N
XLogP3.19
TPSA112.44 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate?
The IUPAC name of ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate (CID 130230441) is ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate?
The canonical SMILES for ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate is CCOC(=O)c1cc2n(Cc3nc(N(C)Cc4cnn(C)c4)c4ccccc4n3)c(=O)c3ccccc3n2n1.
What is the InChIKey of ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate?
The InChIKey is OZIDPYVOEAEMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O3/c1-4-39-28(38)22-13-25-35(27(37)20-10-6-8-12-23(20)36(25)32-22)17-24-30-21-11-7-5-9-19(21)26(31-24)33(2)15-18-14-29-34(3)16-18/h5-14,16H,4,15,17H2,1-3H3.
What are the key properties of ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate?
ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate has a molecular weight of 522.57 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]quinazolin-2-yl]methyl]-5-oxopyrazolo[1,5-a]quinazoline-2-carboxylate is sourced from PubChem (CID 130230441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).